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PUBCHEM-ZINC06071657

 MMsINC code: MMs03524487
Type: Neutral
Formula: C16H18S2
SMILES:   S(Sc1cc(C)c(cc1)C)c1cccc(C)c1C
InChI:   InChI=1/C16H18S2/c1-11-8-9-15(10-13(11)3)17-18-16-7-5-6-12(2)14(16)4/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -6.91617  SlogP: 5.71968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113653  Sterimol/B1: 2.71985  Sterimol/B2: 3.42003  Sterimol/B3: 4.65828
  Sterimol/B4: 5.58117  Sterimol/L: 14.8111 
 
 Surface and Volume Properties
  Accessible surface: 515.806  Positive charged surface: 269.013  Negative charged surface: 246.793  Volume: 278
  Hydrophobic surface: 515.806  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.